REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3liy_1_C DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 V N 1.921 121.843 119.914 0.014 0.000 2.488 2 V HA 0.255 4.375 4.120 0.000 0.000 0.277 2 V C 0.498 176.611 176.094 0.032 0.000 1.046 2 V CA 0.004 62.319 62.300 0.025 0.000 0.986 2 V CB 0.542 32.379 31.823 0.024 0.000 0.989 2 V HN 0.350 nan 8.190 nan 0.000 0.475 3 I N 7.882 128.474 120.570 0.038 0.000 2.359 3 I HA 0.390 4.560 4.170 0.000 0.000 0.284 3 I C -1.974 174.166 176.117 0.039 0.000 1.018 3 I CA -1.552 59.770 61.300 0.037 0.000 1.173 3 I CB 1.503 39.524 38.000 0.035 0.000 1.326 3 I HN 0.520 nan 8.210 nan 0.000 0.462 4 P HA 0.365 nan 4.420 nan 0.000 0.274 4 P C -0.967 176.349 177.300 0.027 0.000 1.231 4 P CA -0.393 62.726 63.100 0.033 0.000 0.790 4 P CB 0.721 32.438 31.700 0.029 0.000 0.951 5 L N 1.928 123.164 121.223 0.021 0.000 2.322 5 L HA 0.562 4.902 4.340 0.000 0.000 0.281 5 L C -0.251 176.627 176.870 0.013 0.000 1.014 5 L CA -0.369 54.481 54.840 0.017 0.000 0.815 5 L CB 1.603 43.669 42.059 0.011 0.000 1.247 5 L HN 0.375 nan 8.230 nan 0.000 0.421 6 D N 4.222 124.631 120.400 0.015 0.000 2.891 6 D HA 0.251 4.891 4.640 0.000 0.000 0.224 6 D C -2.007 174.303 176.300 0.017 0.000 1.321 6 D CA -1.372 52.637 54.000 0.015 0.000 0.929 6 D CB 2.563 43.373 40.800 0.017 0.000 1.551 6 D HN 0.111 nan 8.370 nan 0.000 0.574 7 P HA -0.041 nan 4.420 nan 0.000 0.219 7 P C 0.861 178.174 177.300 0.022 0.000 1.146 7 P CA 0.621 63.732 63.100 0.017 0.000 0.808 7 P CB 0.261 31.970 31.700 0.014 0.000 0.779 8 A N -0.642 122.190 122.820 0.021 0.000 2.251 8 A HA 0.110 4.430 4.320 0.000 0.000 0.209 8 A C 1.015 178.614 177.584 0.026 0.000 1.187 8 A CA 0.110 52.160 52.037 0.023 0.000 0.823 8 A CB -0.381 18.630 19.000 0.019 0.000 0.846 8 A HN 0.120 nan 8.150 nan 0.000 0.486 9 R N 0.527 121.044 120.500 0.027 0.000 2.500 9 R HA 0.301 4.641 4.340 0.000 0.000 0.299 9 R C -0.934 175.387 176.300 0.035 0.000 1.038 9 R CA -0.525 55.593 56.100 0.030 0.000 0.903 9 R CB 1.484 31.800 30.300 0.026 0.000 1.177 9 R HN 0.307 nan 8.270 nan 0.000 0.455 10 R N 3.117 123.643 120.500 0.043 0.000 2.537 10 R HA 0.134 4.474 4.340 0.000 0.000 0.280 10 R C -2.013 174.315 176.300 0.046 0.000 1.058 10 R CA -1.433 54.698 56.100 0.050 0.000 1.057 10 R CB 0.277 30.619 30.300 0.070 0.000 0.973 10 R HN 0.304 nan 8.270 nan 0.000 0.438 11 P HA 0.067 nan 4.420 nan 0.000 0.280 11 P C -0.452 176.874 177.300 0.044 0.000 1.386 11 P CA -0.212 62.911 63.100 0.039 0.000 0.899 11 P CB 0.771 32.491 31.700 0.033 0.000 1.098 12 V N 2.274 122.215 119.914 0.045 0.000 2.919 12 V HA 0.715 4.835 4.120 0.000 0.000 0.316 12 V C -0.366 175.753 176.094 0.043 0.000 1.077 12 V CA -1.237 61.093 62.300 0.049 0.000 0.977 12 V CB 2.521 34.376 31.823 0.053 0.000 1.039 12 V HN 0.391 nan 8.190 nan 0.000 0.441 13 I N 1.083 121.678 120.570 0.042 0.000 2.769 13 I HA 0.547 4.717 4.170 0.000 0.000 0.298 13 I C -0.815 175.321 176.117 0.030 0.000 1.128 13 I CA -0.849 60.473 61.300 0.037 0.000 1.031 13 I CB 2.279 40.300 38.000 0.036 0.000 1.235 13 I HN 0.657 nan 8.210 nan 0.000 0.423 14 K N 5.602 126.015 120.400 0.022 0.000 2.258 14 K HA 0.638 4.958 4.320 0.000 0.000 0.284 14 K C -0.835 175.766 176.600 0.001 0.000 1.051 14 K CA -0.336 55.956 56.287 0.009 0.000 0.923 14 K CB 1.423 33.921 32.500 -0.004 0.000 1.046 14 K HN 0.592 nan 8.250 nan 0.000 0.474 15 A N 2.971 125.791 122.820 -0.000 0.000 2.393 15 A HA 0.292 4.612 4.320 0.000 0.000 0.306 15 A C -0.703 176.867 177.584 -0.023 0.000 1.050 15 A CA -0.701 51.332 52.037 -0.007 0.000 0.724 15 A CB 1.213 20.216 19.000 0.006 0.000 1.248 15 A HN 0.680 nan 8.150 nan 0.000 0.424 16 Q N 2.014 121.791 119.800 -0.038 0.000 2.314 16 Q HA 0.502 4.842 4.340 0.000 0.000 0.257 16 Q C -1.344 174.618 176.000 -0.064 0.000 0.975 16 Q CA -0.218 55.551 55.803 -0.058 0.000 0.933 16 Q CB 0.818 29.513 28.738 -0.072 0.000 1.195 16 Q HN 0.537 nan 8.270 nan 0.000 0.426 17 V N 4.357 124.226 119.914 -0.076 0.000 2.370 17 V HA 0.173 4.293 4.120 0.000 0.000 0.283 17 V C -0.428 175.583 176.094 -0.138 0.000 1.023 17 V CA -0.663 61.583 62.300 -0.090 0.000 0.857 17 V CB 1.535 33.310 31.823 -0.079 0.000 0.985 17 V HN 0.717 nan 8.190 nan 0.000 0.443 18 D N 3.351 123.672 120.400 -0.132 0.000 2.472 18 D HA 0.194 4.834 4.640 0.000 0.000 0.234 18 D C 1.275 177.480 176.300 -0.160 0.000 1.088 18 D CA -0.119 53.789 54.000 -0.153 0.000 0.882 18 D CB 1.739 42.467 40.800 -0.120 0.000 1.037 18 D HN 0.644 nan 8.370 nan 0.000 0.520 19 T N 0.609 115.006 114.554 -0.261 0.000 3.113 19 T HA -0.111 4.239 4.350 0.000 0.000 0.263 19 T C 0.902 175.526 174.700 -0.127 0.000 1.143 19 T CA 0.468 62.379 62.100 -0.315 0.000 1.090 19 T CB -0.336 68.012 68.868 -0.867 0.000 0.922 19 T HN 0.601 nan 8.240 nan 0.000 0.521 20 Q N 0.072 119.812 119.800 -0.100 0.000 2.452 20 Q HA -0.205 4.135 4.340 0.000 0.000 0.248 20 Q C 0.858 176.854 176.000 -0.007 0.000 0.874 20 Q CA 1.349 57.130 55.803 -0.038 0.000 1.208 20 Q CB -2.796 25.937 28.738 -0.008 0.000 1.569 20 Q HN 0.899 nan 8.270 nan 0.000 0.579 21 T N -3.908 110.633 114.554 -0.023 0.000 3.040 21 T HA 0.396 4.746 4.350 0.000 0.000 0.266 21 T C 0.301 175.011 174.700 0.017 0.000 1.005 21 T CA 0.522 62.642 62.100 0.032 0.000 0.906 21 T CB 0.714 69.657 68.868 0.125 0.000 1.082 21 T HN 0.452 nan 8.240 nan 0.000 0.531 22 S N -0.251 115.438 115.700 -0.019 0.000 2.656 22 S HA 0.310 4.780 4.470 0.000 0.000 0.265 22 S C -1.147 173.459 174.600 0.009 0.000 1.110 22 S CA -1.107 57.097 58.200 0.007 0.000 0.821 22 S CB 0.452 63.654 63.200 0.003 0.000 1.099 22 S HN 0.356 nan 8.310 nan 0.000 0.471 23 H N 1.798 120.840 119.070 -0.047 0.000 2.928 23 H HA 0.268 4.824 4.556 0.000 0.000 0.338 23 H C -2.549 172.741 175.328 -0.063 0.000 1.047 23 H CA -0.316 55.704 56.048 -0.046 0.000 1.435 23 H CB 0.364 30.106 29.762 -0.034 0.000 1.428 23 H HN 0.283 nan 8.280 nan 0.000 0.590 24 P HA 0.131 nan 4.420 nan 0.000 0.271 24 P C -0.819 176.317 177.300 -0.275 0.000 1.216 24 P CA 0.183 63.065 63.100 -0.363 0.000 0.776 24 P CB 0.781 32.268 31.700 -0.356 0.000 0.881 25 K N 1.041 121.356 120.400 -0.142 0.000 2.375 25 K HA 0.484 4.804 4.320 0.000 0.000 0.249 25 K C -0.606 175.960 176.600 -0.058 0.000 0.942 25 K CA -0.668 55.582 56.287 -0.063 0.000 0.806 25 K CB 1.849 34.332 32.500 -0.028 0.000 1.227 25 K HN 0.252 nan 8.250 nan 0.000 0.430 26 T N 3.282 117.815 114.554 -0.035 0.000 2.771 26 T HA 0.452 4.802 4.350 0.000 0.000 0.291 26 T C 0.080 174.772 174.700 -0.014 0.000 0.954 26 T CA -0.526 61.557 62.100 -0.029 0.000 1.045 26 T CB -0.042 68.808 68.868 -0.031 0.000 0.917 26 T HN 0.484 nan 8.240 nan 0.000 0.484 27 I N -0.182 120.385 120.570 -0.006 0.000 2.934 27 I HA 0.676 4.846 4.170 0.000 0.000 0.306 27 I C -0.373 175.755 176.117 0.018 0.000 1.110 27 I CA -1.328 59.977 61.300 0.009 0.000 1.019 27 I CB 2.261 40.272 38.000 0.018 0.000 1.227 27 I HN 0.404 nan 8.210 nan 0.000 0.434 28 E N 2.845 123.061 120.200 0.027 0.000 2.259 28 E HA 0.617 4.967 4.350 0.000 0.000 0.281 28 E C -0.925 175.709 176.600 0.057 0.000 1.037 28 E CA -0.541 55.880 56.400 0.036 0.000 0.854 28 E CB 1.211 30.931 29.700 0.034 0.000 1.051 28 E HN 0.812 nan 8.360 nan 0.000 0.409 29 A N 4.481 127.336 122.820 0.059 0.000 2.365 29 A HA 0.437 4.757 4.320 0.000 0.000 0.318 29 A C -1.192 176.440 177.584 0.081 0.000 1.091 29 A CA -0.824 51.261 52.037 0.079 0.000 0.763 29 A CB 1.150 20.189 19.000 0.065 0.000 1.248 29 A HN 0.648 nan 8.150 nan 0.000 0.442 30 L N 2.451 123.737 121.223 0.104 0.000 2.360 30 L HA 0.416 4.756 4.340 0.000 0.000 0.276 30 L C -0.585 176.317 176.870 0.054 0.000 1.121 30 L CA 0.117 55.010 54.840 0.088 0.000 0.845 30 L CB 0.152 42.281 42.059 0.118 0.000 1.143 30 L HN 0.565 nan 8.230 nan 0.000 0.452 31 L N 5.533 126.781 121.223 0.041 0.000 2.325 31 L HA 0.284 4.625 4.340 0.000 0.000 0.284 31 L C -0.355 176.523 176.870 0.013 0.000 1.089 31 L CA 0.048 54.904 54.840 0.026 0.000 0.836 31 L CB 0.255 42.331 42.059 0.028 0.000 1.184 31 L HN 0.605 nan 8.230 nan 0.000 0.444 32 D N 1.712 122.111 120.400 -0.002 0.000 2.375 32 D HA 0.086 4.726 4.640 0.000 0.000 0.259 32 D C 1.193 177.476 176.300 -0.028 0.000 1.235 32 D CA -0.359 53.627 54.000 -0.023 0.000 0.924 32 D CB 1.283 42.054 40.800 -0.048 0.000 1.143 32 D HN 0.554 nan 8.370 nan 0.000 0.529 33 T N -0.470 114.072 114.554 -0.020 0.000 2.977 33 T HA -0.006 4.344 4.350 0.000 0.000 0.271 33 T C 1.609 176.289 174.700 -0.033 0.000 1.105 33 T CA 0.759 62.847 62.100 -0.020 0.000 1.116 33 T CB 0.035 68.896 68.868 -0.011 0.000 0.878 33 T HN 0.290 nan 8.240 nan 0.000 0.509 34 G N 0.445 109.218 108.800 -0.045 0.000 3.233 34 G HA2 0.529 4.489 3.960 0.000 0.000 0.227 34 G HA3 0.529 4.489 3.960 0.000 0.000 0.227 34 G C 0.327 175.179 174.900 -0.080 0.000 1.175 34 G CA -0.059 45.006 45.100 -0.059 0.000 0.781 34 G HN 0.792 nan 8.290 nan 0.000 0.542 35 A N 0.403 123.175 122.820 -0.080 0.000 2.258 35 A HA 0.515 4.835 4.320 0.000 0.000 0.316 35 A C 0.731 178.269 177.584 -0.078 0.000 1.279 35 A CA -0.504 51.473 52.037 -0.100 0.000 0.876 35 A CB 0.785 19.722 19.000 -0.105 0.000 1.170 35 A HN 0.064 nan 8.150 nan 0.000 0.520 36 D N 1.424 121.773 120.400 -0.085 0.000 2.144 36 D HA -0.061 4.579 4.640 0.000 0.000 0.199 36 D C 0.595 176.861 176.300 -0.058 0.000 0.984 36 D CA 1.705 55.666 54.000 -0.065 0.000 0.834 36 D CB 0.088 40.848 40.800 -0.068 0.000 0.955 36 D HN 0.658 nan 8.370 nan 0.000 0.465 37 M N -0.461 119.094 119.600 -0.074 0.000 2.501 37 M HA 0.222 4.702 4.480 0.000 0.000 0.293 37 M C -1.011 175.256 176.300 -0.056 0.000 1.192 37 M CA -0.418 54.847 55.300 -0.057 0.000 0.886 37 M CB 2.442 35.004 32.600 -0.063 0.000 1.710 37 M HN -0.337 nan 8.290 nan 0.000 0.457 38 T N 2.373 116.915 114.554 -0.018 0.000 2.918 38 T HA 0.427 4.777 4.350 0.000 0.000 0.302 38 T C -0.835 173.883 174.700 0.029 0.000 1.045 38 T CA -0.263 61.842 62.100 0.008 0.000 1.114 38 T CB 0.591 69.476 68.868 0.028 0.000 0.965 38 T HN 0.450 nan 8.240 nan 0.000 0.540 39 V N 4.155 124.108 119.914 0.064 0.000 2.487 39 V HA 0.533 4.653 4.120 0.000 0.000 0.298 39 V C -0.392 175.823 176.094 0.202 0.000 1.028 39 V CA -0.726 61.658 62.300 0.140 0.000 0.860 39 V CB 1.602 33.521 31.823 0.159 0.000 0.991 39 V HN 0.695 nan 8.190 nan 0.000 0.427 40 I N 6.840 127.560 120.570 0.250 0.000 2.569 40 I HA 0.537 4.707 4.170 0.000 0.000 0.296 40 I C -2.458 173.848 176.117 0.315 0.000 1.028 40 I CA -2.144 59.315 61.300 0.265 0.000 1.082 40 I CB 2.836 40.994 38.000 0.263 0.000 1.264 40 I HN 0.447 nan 8.210 nan 0.000 0.429 41 P HA 0.164 nan 4.420 nan 0.000 0.268 41 P C 0.939 178.408 177.300 0.281 0.000 1.205 41 P CA 0.013 63.238 63.100 0.209 0.000 0.771 41 P CB 0.705 32.482 31.700 0.129 0.000 0.858 42 I N 2.709 123.389 120.570 0.184 0.000 2.567 42 I HA -0.272 3.898 4.170 0.000 0.000 0.257 42 I C 1.815 178.095 176.117 0.272 0.000 1.184 42 I CA 1.303 62.713 61.300 0.184 0.000 1.451 42 I CB -0.121 37.880 38.000 0.002 0.000 1.089 42 I HN 0.359 nan 8.210 nan 0.000 0.441 43 A N 0.505 123.427 122.820 0.169 0.000 2.076 43 A HA -0.146 4.174 4.320 0.000 0.000 0.220 43 A C 2.109 179.766 177.584 0.122 0.000 1.160 43 A CA 1.218 53.325 52.037 0.117 0.000 0.653 43 A CB -0.742 18.293 19.000 0.059 0.000 0.801 43 A HN 0.539 nan 8.150 nan 0.000 0.455 44 L N -1.678 119.627 121.223 0.138 0.000 2.552 44 L HA 0.086 4.426 4.340 0.000 0.000 0.227 44 L C -0.096 176.681 176.870 -0.154 0.000 1.146 44 L CA 0.052 54.861 54.840 -0.051 0.000 0.858 44 L CB -0.387 41.560 42.059 -0.187 0.000 0.969 44 L HN 0.275 nan 8.230 nan 0.000 0.451 45 F N -0.065 119.897 119.950 0.020 0.000 2.425 45 F HA 0.228 4.755 4.527 0.000 0.000 0.331 45 F C 1.131 176.941 175.800 0.016 0.000 1.085 45 F CA -1.044 56.967 58.000 0.019 0.000 1.028 45 F CB 1.142 40.154 39.000 0.020 0.000 1.177 45 F HN -0.157 nan 8.300 nan 0.000 0.487 46 S N 0.270 116.080 115.700 0.183 0.000 2.572 46 S HA 0.037 4.507 4.470 0.000 0.000 0.279 46 S C 0.995 175.660 174.600 0.108 0.000 1.341 46 S CA -0.580 57.688 58.200 0.112 0.000 1.043 46 S CB 1.068 64.315 63.200 0.078 0.000 0.887 46 S HN 0.629 nan 8.310 nan 0.000 0.516 47 S N 1.239 116.981 115.700 0.069 0.000 2.465 47 S HA -0.114 4.356 4.470 0.000 0.000 0.241 47 S C 1.584 176.206 174.600 0.038 0.000 1.000 47 S CA 1.242 59.472 58.200 0.049 0.000 0.964 47 S CB -0.665 62.554 63.200 0.031 0.000 0.763 47 S HN 0.877 nan 8.310 nan 0.000 0.512 48 N N 0.562 119.288 118.700 0.043 0.000 2.356 48 N HA -0.007 4.733 4.740 0.000 0.000 0.178 48 N C -0.070 175.459 175.510 0.032 0.000 1.075 48 N CA 0.119 53.188 53.050 0.031 0.000 0.889 48 N CB 0.330 38.834 38.487 0.028 0.000 0.999 48 N HN 0.375 nan 8.380 nan 0.000 0.464 49 T N 0.975 115.560 114.554 0.052 0.000 2.930 49 T HA 0.258 4.608 4.350 0.000 0.000 0.306 49 T C -2.543 172.168 174.700 0.019 0.000 1.045 49 T CA -1.291 60.843 62.100 0.056 0.000 1.134 49 T CB 0.990 69.929 68.868 0.118 0.000 0.961 49 T HN -0.005 nan 8.240 nan 0.000 0.545 50 P HA 0.519 nan 4.420 nan 0.000 0.276 50 P C -0.867 176.420 177.300 -0.022 0.000 1.235 50 P CA -0.466 62.633 63.100 -0.002 0.000 0.772 50 P CB 0.461 32.166 31.700 0.009 0.000 0.871 51 L N 2.080 123.276 121.223 -0.046 0.000 2.376 51 L HA 0.530 4.870 4.340 0.000 0.000 0.258 51 L C 0.070 176.915 176.870 -0.041 0.000 1.013 51 L CA -1.157 53.640 54.840 -0.071 0.000 0.822 51 L CB 2.173 44.141 42.059 -0.151 0.000 1.388 51 L HN 0.119 nan 8.230 nan 0.000 0.413 52 K N 1.068 121.451 120.400 -0.029 0.000 2.130 52 K HA 0.335 4.655 4.320 0.000 0.000 0.268 52 K C -0.632 175.967 176.600 -0.002 0.000 0.983 52 K CA -0.650 55.631 56.287 -0.010 0.000 0.893 52 K CB 0.703 33.203 32.500 -0.000 0.000 1.066 52 K HN 0.304 nan 8.250 nan 0.000 0.450 53 N N 0.903 119.607 118.700 0.005 0.000 2.492 53 N HA 0.128 4.868 4.740 0.000 0.000 0.260 53 N C -0.514 175.013 175.510 0.028 0.000 1.215 53 N CA 0.366 53.427 53.050 0.018 0.000 0.923 53 N CB 0.995 39.491 38.487 0.016 0.000 1.092 53 N HN 0.481 nan 8.380 nan 0.000 0.448 54 T N -1.015 113.567 114.554 0.048 0.000 2.885 54 T HA 0.438 4.788 4.350 0.000 0.000 0.322 54 T C -1.114 173.628 174.700 0.071 0.000 1.387 54 T CA -0.763 61.366 62.100 0.049 0.000 1.041 54 T CB 0.530 69.425 68.868 0.045 0.000 1.287 54 T HN 0.464 nan 8.240 nan 0.000 0.491 55 S N 1.933 117.660 115.700 0.046 0.000 2.565 55 S HA 0.851 5.321 4.470 0.000 0.000 0.290 55 S C -0.863 173.750 174.600 0.020 0.000 1.150 55 S CA -0.466 57.763 58.200 0.049 0.000 1.058 55 S CB 1.349 64.565 63.200 0.026 0.000 1.032 55 S HN 0.600 nan 8.310 nan 0.000 0.510 56 V N 3.604 123.535 119.914 0.030 0.000 2.686 56 V HA 0.458 4.578 4.120 0.000 0.000 0.306 56 V C -0.677 175.391 176.094 -0.043 0.000 1.065 56 V CA -0.814 61.446 62.300 -0.066 0.000 0.894 56 V CB 1.831 33.520 31.823 -0.223 0.000 1.004 56 V HN 0.975 nan 8.190 nan 0.000 0.424 57 L N 4.270 125.445 121.223 -0.079 0.000 2.265 57 L HA 0.846 5.186 4.340 0.000 0.000 0.289 57 L C 0.468 177.285 176.870 -0.088 0.000 1.033 57 L CA 0.222 55.025 54.840 -0.062 0.000 0.814 57 L CB 0.980 43.006 42.059 -0.055 0.000 1.203 57 L HN 0.844 nan 8.230 nan 0.000 0.423 58 G N 1.887 110.648 108.800 -0.065 0.000 3.211 58 G HA2 0.521 4.481 3.960 0.000 0.000 0.262 58 G HA3 0.521 4.481 3.960 0.000 0.000 0.262 58 G C 0.437 175.306 174.900 -0.052 0.000 1.352 58 G CA 0.177 45.230 45.100 -0.078 0.000 1.004 58 G HN 0.698 nan 8.290 nan 0.000 0.559 59 A N -0.880 121.911 122.820 -0.049 0.000 1.930 59 A HA 0.196 4.516 4.320 0.000 0.000 0.217 59 A C 2.291 179.870 177.584 -0.009 0.000 1.175 59 A CA 2.189 54.210 52.037 -0.027 0.000 0.627 59 A CB -0.843 18.143 19.000 -0.023 0.000 0.815 59 A HN 1.300 nan 8.150 nan 0.000 0.443 60 G N -1.388 107.413 108.800 0.002 0.000 3.061 60 G HA2 0.447 4.407 3.960 0.000 0.000 0.208 60 G HA3 0.447 4.407 3.960 0.000 0.000 0.208 60 G C 0.885 175.779 174.900 -0.011 0.000 1.175 60 G CA 0.678 45.782 45.100 0.006 0.000 0.812 60 G HN 1.594 nan 8.290 nan 0.000 0.523 61 G N -0.854 107.936 108.800 -0.016 0.000 2.472 61 G HA2 -0.139 3.821 3.960 0.000 0.000 0.205 61 G HA3 -0.139 3.821 3.960 0.000 0.000 0.205 61 G C -0.610 174.277 174.900 -0.023 0.000 1.270 61 G CA -0.257 44.831 45.100 -0.020 0.000 0.974 61 G HN 0.536 nan 8.290 nan 0.000 0.542 62 Q N 0.099 119.887 119.800 -0.019 0.000 2.307 62 Q HA 0.591 4.931 4.340 0.000 0.000 0.262 62 Q C -0.614 175.383 176.000 -0.006 0.000 0.961 62 Q CA -0.129 55.668 55.803 -0.010 0.000 0.882 62 Q CB 1.490 30.224 28.738 -0.008 0.000 1.264 62 Q HN 0.778 nan 8.270 nan 0.000 0.446 63 T N 2.561 117.128 114.554 0.022 0.000 2.856 63 T HA 0.318 4.668 4.350 0.000 0.000 0.283 63 T C 0.093 174.856 174.700 0.104 0.000 1.008 63 T CA -0.242 61.878 62.100 0.033 0.000 0.997 63 T CB 1.293 70.125 68.868 -0.060 0.000 0.992 63 T HN 0.737 nan 8.240 nan 0.000 0.454 64 Q N 1.989 121.842 119.800 0.088 0.000 2.214 64 Q HA 0.177 4.517 4.340 0.000 0.000 0.229 64 Q C 0.151 176.210 176.000 0.098 0.000 0.835 64 Q CA 0.019 55.875 55.803 0.089 0.000 0.953 64 Q CB 0.792 29.562 28.738 0.052 0.000 1.131 64 Q HN 0.587 nan 8.270 nan 0.000 0.501 65 D N -0.759 119.712 120.400 0.119 0.000 2.455 65 D HA 0.021 4.661 4.640 0.000 0.000 0.228 65 D C 1.388 177.738 176.300 0.084 0.000 1.070 65 D CA 0.389 54.445 54.000 0.094 0.000 0.881 65 D CB 0.138 40.990 40.800 0.086 0.000 1.087 65 D HN 0.223 nan 8.370 nan 0.000 0.498 66 H N -0.870 118.159 119.070 -0.068 0.000 2.353 66 H HA -0.010 4.546 4.556 0.000 0.000 0.300 66 H C 0.016 175.051 175.328 -0.487 0.000 1.090 66 H CA 0.808 56.680 56.048 -0.294 0.000 1.327 66 H CB 0.281 29.812 29.762 -0.385 0.000 1.383 66 H HN 0.089 nan 8.280 nan 0.000 0.508 67 F N 0.261 120.295 119.950 0.139 0.000 2.507 67 F HA 0.370 4.897 4.527 0.000 0.000 0.327 67 F C 0.277 176.086 175.800 0.015 0.000 1.068 67 F CA -0.900 57.141 58.000 0.068 0.000 0.965 67 F CB 1.436 40.476 39.000 0.068 0.000 1.192 67 F HN -0.264 nan 8.300 nan 0.000 0.476 68 K N 1.597 122.091 120.400 0.157 0.000 2.352 68 K HA 0.661 4.981 4.320 0.000 0.000 0.240 68 K C -1.169 175.458 176.600 0.045 0.000 1.017 68 K CA -0.842 55.477 56.287 0.054 0.000 0.851 68 K CB 2.351 34.824 32.500 -0.045 0.000 1.261 68 K HN 0.521 nan 8.250 nan 0.000 0.451 69 L N 0.920 122.148 121.223 0.009 0.000 2.331 69 L HA 0.360 4.700 4.340 0.000 0.000 0.275 69 L C 0.676 177.530 176.870 -0.026 0.000 1.022 69 L CA -0.701 54.142 54.840 0.005 0.000 0.812 69 L CB 1.749 43.815 42.059 0.013 0.000 1.257 69 L HN 0.752 nan 8.230 nan 0.000 0.435 70 T N -1.718 112.837 114.554 0.003 0.000 2.860 70 T HA 0.129 4.479 4.350 0.000 0.000 0.299 70 T C 0.893 175.615 174.700 0.036 0.000 1.045 70 T CA -0.643 61.473 62.100 0.027 0.000 1.071 70 T CB 1.169 70.126 68.868 0.148 0.000 0.985 70 T HN 0.576 nan 8.240 nan 0.000 0.537 71 S N 0.678 116.406 115.700 0.048 0.000 2.456 71 S HA 0.255 4.725 4.470 0.000 0.000 0.224 71 S C 0.645 175.279 174.600 0.056 0.000 1.035 71 S CA -0.079 58.147 58.200 0.043 0.000 0.940 71 S CB -0.276 62.946 63.200 0.037 0.000 0.799 71 S HN 0.536 nan 8.310 nan 0.000 0.508 72 L N 1.635 122.908 121.223 0.083 0.000 2.322 72 L HA 0.490 4.830 4.340 0.000 0.000 0.269 72 L C -2.690 174.226 176.870 0.076 0.000 1.012 72 L CA -2.754 52.129 54.840 0.072 0.000 0.815 72 L CB 0.892 42.996 42.059 0.075 0.000 1.295 72 L HN -0.138 nan 8.230 nan 0.000 0.438 73 P HA 0.050 nan 4.420 nan 0.000 0.268 73 P C -1.013 176.314 177.300 0.045 0.000 1.208 73 P CA -0.157 62.969 63.100 0.045 0.000 0.777 73 P CB 0.627 32.343 31.700 0.026 0.000 0.875 74 V N 3.673 123.612 119.914 0.042 0.000 2.417 74 V HA 0.307 4.427 4.120 0.000 0.000 0.291 74 V C 0.183 176.278 176.094 0.001 0.000 1.024 74 V CA -0.534 61.779 62.300 0.021 0.000 0.861 74 V CB 1.112 32.964 31.823 0.049 0.000 0.985 74 V HN 0.323 nan 8.190 nan 0.000 0.436 75 L N 6.013 127.223 121.223 -0.022 0.000 2.307 75 L HA 0.643 4.983 4.340 0.000 0.000 0.282 75 L C -0.610 176.241 176.870 -0.031 0.000 1.051 75 L CA -0.388 54.438 54.840 -0.023 0.000 0.804 75 L CB 1.520 43.560 42.059 -0.031 0.000 1.197 75 L HN 0.459 nan 8.230 nan 0.000 0.431 76 I N 2.979 123.537 120.570 -0.020 0.000 2.466 76 I HA 0.429 4.599 4.170 0.000 0.000 0.289 76 I C -0.407 175.700 176.117 -0.017 0.000 1.026 76 I CA -0.524 60.764 61.300 -0.020 0.000 1.078 76 I CB 2.203 40.199 38.000 -0.005 0.000 1.249 76 I HN 0.563 nan 8.210 nan 0.000 0.429 77 R N 5.969 126.454 120.500 -0.025 0.000 2.445 77 R HA 0.724 5.064 4.340 0.000 0.000 0.308 77 R C -1.051 175.240 176.300 -0.015 0.000 0.961 77 R CA -0.662 55.426 56.100 -0.020 0.000 0.862 77 R CB 2.046 32.326 30.300 -0.032 0.000 1.144 77 R HN 0.490 nan 8.270 nan 0.000 0.447 78 L N 3.100 124.323 121.223 0.001 0.000 2.365 78 L HA 0.547 4.887 4.340 0.000 0.000 0.267 78 L C -2.035 174.843 176.870 0.013 0.000 1.033 78 L CA -2.559 52.288 54.840 0.011 0.000 0.802 78 L CB 1.347 43.423 42.059 0.029 0.000 1.267 78 L HN 0.295 nan 8.230 nan 0.000 0.457 79 P HA 0.004 nan 4.420 nan 0.000 0.261 79 P C -0.415 176.964 177.300 0.132 0.000 1.183 79 P CA 0.395 63.490 63.100 -0.008 0.000 0.761 79 P CB -0.021 31.721 31.700 0.071 0.000 0.785 80 F N 0.406 120.355 119.950 -0.001 0.000 2.840 80 F HA -0.254 4.273 4.527 0.000 0.000 0.310 80 F C 0.619 176.418 175.800 -0.003 0.000 0.688 80 F CA 0.912 58.911 58.000 -0.002 0.000 1.286 80 F CB -1.058 37.942 39.000 -0.001 0.000 1.612 80 F HN 0.360 nan 8.300 nan 0.000 0.335 81 R N -0.244 120.336 120.500 0.134 0.000 2.393 81 R HA 0.563 4.903 4.340 0.000 0.000 0.315 81 R C 0.742 177.064 176.300 0.037 0.000 0.952 81 R CA 0.080 56.228 56.100 0.080 0.000 0.842 81 R CB 0.855 31.194 30.300 0.064 0.000 1.163 81 R HN 0.030 nan 8.270 nan 0.000 0.450 82 T N -0.280 114.292 114.554 0.031 0.000 3.023 82 T HA -0.033 4.317 4.350 0.000 0.000 0.266 82 T C 0.745 175.448 174.700 0.005 0.000 1.093 82 T CA 0.841 62.947 62.100 0.011 0.000 1.129 82 T CB 0.098 68.973 68.868 0.013 0.000 0.899 82 T HN 0.418 nan 8.240 nan 0.000 0.491 83 T N 4.867 119.427 114.554 0.011 0.000 2.814 83 T HA 0.324 4.674 4.350 0.000 0.000 0.297 83 T C -2.265 172.437 174.700 0.004 0.000 0.956 83 T CA -1.025 61.079 62.100 0.007 0.000 1.123 83 T CB 0.941 69.815 68.868 0.010 0.000 0.902 83 T HN 0.183 nan 8.240 nan 0.000 0.528 84 P HA 0.442 nan 4.420 nan 0.000 0.284 84 P C -0.367 176.932 177.300 -0.001 0.000 1.258 84 P CA -0.786 62.311 63.100 -0.005 0.000 0.824 84 P CB 0.866 32.559 31.700 -0.012 0.000 1.038 85 I N 1.256 121.826 120.570 0.000 0.000 2.556 85 I HA 0.080 4.250 4.170 0.000 0.000 0.284 85 I C 0.150 176.268 176.117 0.001 0.000 1.114 85 I CA -0.104 61.198 61.300 0.003 0.000 1.418 85 I CB 0.562 38.565 38.000 0.005 0.000 1.394 85 I HN -0.001 nan 8.210 nan 0.000 0.552 86 V N 7.993 127.909 119.914 0.004 0.000 2.378 86 V HA 0.373 4.493 4.120 0.000 0.000 0.288 86 V C -0.058 176.042 176.094 0.010 0.000 1.016 86 V CA -0.562 61.742 62.300 0.005 0.000 0.840 86 V CB 1.336 33.162 31.823 0.004 0.000 0.994 86 V HN 0.448 nan 8.190 nan 0.000 0.431 87 L N 4.544 125.776 121.223 0.015 0.000 2.287 87 L HA 0.364 4.704 4.340 0.000 0.000 0.287 87 L C 1.623 178.508 176.870 0.025 0.000 1.022 87 L CA -0.383 54.469 54.840 0.020 0.000 0.814 87 L CB 1.957 44.032 42.059 0.027 0.000 1.217 87 L HN 0.824 nan 8.230 nan 0.000 0.420 88 T N -1.794 112.772 114.554 0.021 0.000 2.962 88 T HA -0.045 4.305 4.350 0.000 0.000 0.270 88 T C 0.739 175.457 174.700 0.030 0.000 1.088 88 T CA 0.701 62.814 62.100 0.022 0.000 1.127 88 T CB 0.106 68.984 68.868 0.015 0.000 0.883 88 T HN 0.508 nan 8.240 nan 0.000 0.493 89 S N -0.621 115.098 115.700 0.033 0.000 2.567 89 S HA 0.605 5.075 4.470 0.000 0.000 0.270 89 S C -0.983 173.644 174.600 0.046 0.000 1.152 89 S CA -0.504 57.721 58.200 0.043 0.000 0.835 89 S CB 1.285 64.502 63.200 0.029 0.000 1.115 89 S HN 1.096 nan 8.310 nan 0.000 0.459 90 C N 2.214 121.554 119.300 0.066 0.000 3.320 90 C HA 0.747 5.207 4.460 0.000 0.000 0.335 90 C C -1.101 173.934 174.990 0.075 0.000 1.430 90 C CA -1.111 57.944 59.018 0.062 0.000 1.271 90 C CB -0.423 27.360 27.740 0.070 0.000 1.609 90 C HN 0.987 nan 8.230 nan 0.000 0.457 91 L N 1.347 122.608 121.223 0.064 0.000 2.436 91 L HA 0.671 5.011 4.340 0.000 0.000 0.265 91 L C -0.269 176.706 176.870 0.175 0.000 1.168 91 L CA -0.327 54.568 54.840 0.091 0.000 0.815 91 L CB 1.148 43.205 42.059 -0.002 0.000 1.109 91 L HN 0.635 nan 8.230 nan 0.000 0.462 92 V N 0.544 120.574 119.914 0.195 0.000 2.443 92 V HA 0.175 4.295 4.120 0.000 0.000 0.293 92 V C -0.653 175.572 176.094 0.217 0.000 1.021 92 V CA -0.677 61.706 62.300 0.138 0.000 0.848 92 V CB 1.654 33.359 31.823 -0.196 0.000 0.998 92 V HN 0.605 nan 8.190 nan 0.000 0.424 93 D N 3.531 124.077 120.400 0.243 0.000 2.374 93 D HA 0.115 4.755 4.640 0.000 0.000 0.240 93 D C 1.559 177.818 176.300 -0.069 0.000 1.229 93 D CA 0.298 54.345 54.000 0.079 0.000 0.895 93 D CB 1.574 42.526 40.800 0.254 0.000 1.046 93 D HN 0.753 nan 8.370 nan 0.000 0.498 94 T N 1.054 115.494 114.554 -0.189 0.000 3.051 94 T HA -0.089 4.261 4.350 0.000 0.000 0.269 94 T C 1.255 175.841 174.700 -0.190 0.000 1.127 94 T CA 0.697 62.695 62.100 -0.170 0.000 1.107 94 T CB 0.064 68.823 68.868 -0.183 0.000 0.898 94 T HN 0.176 nan 8.240 nan 0.000 0.517 95 K N 0.772 121.025 120.400 -0.245 0.000 2.367 95 K HA 0.178 4.498 4.320 0.000 0.000 0.194 95 K C 0.540 177.049 176.600 -0.152 0.000 1.027 95 K CA -0.049 56.101 56.287 -0.229 0.000 1.075 95 K CB -0.029 32.282 32.500 -0.315 0.000 0.845 95 K HN 0.270 nan 8.250 nan 0.000 0.529 96 N N 1.312 119.954 118.700 -0.096 0.000 2.741 96 N HA -0.193 4.547 4.740 0.000 0.000 0.251 96 N C 0.230 175.667 175.510 -0.121 0.000 1.112 96 N CA 0.741 53.758 53.050 -0.055 0.000 0.750 96 N CB -1.651 36.809 38.487 -0.045 0.000 1.119 96 N HN 0.461 nan 8.380 nan 0.000 0.561 97 N N -1.497 117.069 118.700 -0.225 0.000 2.300 97 N HA -0.003 4.737 4.740 0.000 0.000 0.179 97 N C -0.100 175.087 175.510 -0.539 0.000 1.016 97 N CA 0.856 53.582 53.050 -0.540 0.000 0.876 97 N CB 0.135 38.061 38.487 -0.935 0.000 0.979 97 N HN 0.306 nan 8.380 nan 0.000 0.432 98 W N 0.243 121.594 121.300 0.085 0.000 2.656 98 W HA 0.672 5.332 4.660 0.000 0.000 0.327 98 W C -1.134 175.451 176.519 0.111 0.000 1.041 98 W CA -0.944 56.470 57.345 0.116 0.000 1.229 98 W CB 1.514 31.088 29.460 0.190 0.000 1.397 98 W HN -0.255 nan 8.180 nan 0.000 0.479 99 A N 4.782 127.820 122.820 0.363 0.000 2.340 99 A HA 0.843 5.163 4.320 0.000 0.000 0.297 99 A C -1.212 176.499 177.584 0.213 0.000 1.195 99 A CA -0.584 51.597 52.037 0.240 0.000 0.769 99 A CB 0.450 19.541 19.000 0.153 0.000 1.163 99 A HN 0.654 nan 8.150 nan 0.000 0.472 100 I N 3.530 124.197 120.570 0.161 0.000 2.478 100 I HA 0.308 4.478 4.170 0.000 0.000 0.287 100 I C -0.649 175.500 176.117 0.052 0.000 1.042 100 I CA -0.327 61.027 61.300 0.090 0.000 1.067 100 I CB 1.964 39.980 38.000 0.026 0.000 1.233 100 I HN 0.529 nan 8.210 nan 0.000 0.431 101 I N 5.792 126.386 120.570 0.040 0.000 2.308 101 I HA 0.261 4.431 4.170 0.000 0.000 0.293 101 I C 1.005 177.125 176.117 0.005 0.000 1.078 101 I CA 0.140 61.455 61.300 0.025 0.000 1.292 101 I CB 0.756 38.773 38.000 0.028 0.000 1.423 101 I HN 0.668 nan 8.210 nan 0.000 0.493 102 G N 5.403 114.200 108.800 -0.005 0.000 2.532 102 G HA2 0.314 4.274 3.960 0.000 0.000 0.291 102 G HA3 0.314 4.274 3.960 0.000 0.000 0.291 102 G C 0.766 175.657 174.900 -0.015 0.000 1.349 102 G CA -0.531 44.555 45.100 -0.022 0.000 1.038 102 G HN 0.589 nan 8.290 nan 0.000 0.518 103 R N -0.286 120.201 120.500 -0.021 0.000 2.189 103 R HA -0.046 4.294 4.340 0.000 0.000 0.218 103 R C 2.113 178.407 176.300 -0.009 0.000 1.074 103 R CA 1.272 57.364 56.100 -0.014 0.000 0.991 103 R CB -0.087 30.203 30.300 -0.017 0.000 0.883 103 R HN 0.706 nan 8.270 nan 0.000 0.457 104 D N 1.234 121.628 120.400 -0.011 0.000 2.116 104 D HA -0.206 4.434 4.640 0.000 0.000 0.193 104 D C 1.660 177.960 176.300 0.001 0.000 0.998 104 D CA 1.765 55.762 54.000 -0.005 0.000 0.836 104 D CB -0.358 40.438 40.800 -0.005 0.000 0.951 104 D HN 0.189 nan 8.370 nan 0.000 0.449 105 A N 0.370 123.191 122.820 0.003 0.000 1.898 105 A HA 0.096 4.416 4.320 0.000 0.000 0.214 105 A C 2.575 180.164 177.584 0.007 0.000 1.183 105 A CA 0.828 52.870 52.037 0.007 0.000 0.622 105 A CB -0.806 18.200 19.000 0.011 0.000 0.824 105 A HN 0.258 nan 8.150 nan 0.000 0.444 106 L N -0.489 120.737 121.223 0.006 0.000 2.131 106 L HA -0.232 4.108 4.340 0.000 0.000 0.210 106 L C 2.817 179.691 176.870 0.007 0.000 1.092 106 L CA 1.659 56.504 54.840 0.008 0.000 0.759 106 L CB -0.444 41.619 42.059 0.006 0.000 0.903 106 L HN 0.612 nan 8.230 nan 0.000 0.435 107 Q N 0.066 119.868 119.800 0.004 0.000 2.084 107 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 107 Q C 2.173 178.176 176.000 0.004 0.000 0.978 107 Q CA 1.601 57.406 55.803 0.003 0.000 0.844 107 Q CB 0.023 28.762 28.738 0.001 0.000 0.898 107 Q HN 0.556 nan 8.270 nan 0.000 0.426 108 Q N -0.606 119.197 119.800 0.005 0.000 2.172 108 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 108 Q C 2.086 178.090 176.000 0.007 0.000 0.964 108 Q CA 1.280 57.086 55.803 0.006 0.000 0.855 108 Q CB 0.168 28.909 28.738 0.006 0.000 0.918 108 Q HN 0.651 nan 8.270 nan 0.000 0.444 109 C N -0.767 118.539 119.300 0.009 0.000 2.693 109 C HA 0.297 4.757 4.460 0.000 0.000 0.286 109 C C 0.347 175.343 174.990 0.010 0.000 1.277 109 C CA -0.648 58.377 59.018 0.011 0.000 1.705 109 C CB -0.993 26.756 27.740 0.016 0.000 1.879 109 C HN 0.448 nan 8.230 nan 0.000 0.607 110 Q N 0.279 120.084 119.800 0.007 0.000 2.475 110 Q HA -0.143 4.197 4.340 0.000 0.000 0.280 110 Q C 0.675 176.680 176.000 0.008 0.000 1.234 110 Q CA 0.641 56.448 55.803 0.006 0.000 0.873 110 Q CB -1.861 26.879 28.738 0.003 0.000 1.256 110 Q HN 0.959 nan 8.270 nan 0.000 0.475 111 G N 0.299 109.105 108.800 0.011 0.000 2.491 111 G HA2 0.452 4.412 3.960 0.000 0.000 0.242 111 G HA3 0.452 4.412 3.960 0.000 0.000 0.242 111 G C 0.185 175.095 174.900 0.018 0.000 1.266 111 G CA 0.240 45.349 45.100 0.015 0.000 0.844 111 G HN 0.525 nan 8.290 nan 0.000 0.571 112 V N 0.296 120.225 119.914 0.026 0.000 3.078 112 V HA 0.744 4.864 4.120 0.000 0.000 0.311 112 V C -0.777 175.350 176.094 0.056 0.000 1.138 112 V CA -1.477 60.846 62.300 0.037 0.000 1.007 112 V CB 1.805 33.651 31.823 0.040 0.000 1.045 112 V HN 0.614 nan 8.190 nan 0.000 0.432 113 L N 2.989 124.248 121.223 0.060 0.000 2.312 113 L HA 0.604 4.944 4.340 0.000 0.000 0.281 113 L C -0.900 176.053 176.870 0.138 0.000 1.070 113 L CA -0.296 54.587 54.840 0.072 0.000 0.805 113 L CB 1.065 43.145 42.059 0.034 0.000 1.174 113 L HN 0.890 nan 8.230 nan 0.000 0.434 114 Y N 5.364 125.663 120.300 -0.001 0.000 2.326 114 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 114 Y C -1.437 174.462 175.900 -0.001 0.000 0.962 114 Y CA -1.208 56.892 58.100 -0.001 0.000 1.167 114 Y CB 1.063 39.522 38.460 -0.001 0.000 1.148 114 Y HN 0.463 nan 8.280 nan 0.000 0.463 115 L N 9.131 130.049 121.223 -0.508 0.000 2.294 115 L HA 0.469 4.809 4.340 0.000 0.000 0.283 115 L C -1.843 174.604 176.870 -0.705 0.000 1.015 115 L CA -1.817 52.718 54.840 -0.508 0.000 0.831 115 L CB 1.078 43.006 42.059 -0.219 0.000 1.217 115 L HN 0.618 nan 8.230 nan 0.000 0.420 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.821 63.100 -0.464 0.000 0.800 116 P CB 0.000 31.554 31.700 -0.243 0.000 0.726